3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile

C15H21N3 — CID 107111358

IUPAC3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile
SMILESCc1cccc(C#N)c1NC(C)C1CCCNC1
InChIInChI=1S/C15H21N3/c1-11-5-3-6-13(9-16)15(11)18-12(2)14-7-4-8-17-10-14/h3,5-6,12,14,17-18H,4,7-8,10H2,1-2H3
InChIKeySMLLOJNGXNYXNH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.67
Rot. Bonds3

About 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile

3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile (PubChem CID 107111358) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile
PubChem CID107111358
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile
SMILESCc1cccc(C#N)c1NC(C)C1CCCNC1
InChIInChI=1S/C15H21N3/c1-11-5-3-6-13(9-16)15(11)18-12(2)14-7-4-8-17-10-14/h3,5-6,12,14,17-18H,4,7-8,10H2,1-2H3
InChIKeySMLLOJNGXNYXNH-UHFFFAOYSA-N
XLogP2.67
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(piperidin-3-ylamino)benzonitrile
CID 107111395
2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile
CID 107111485
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
3-(1-piperidin-3-ylethylamino)pyrazine-2-carbonitrile
CID 55104640
4-cyano-2-methyl-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 103828937
4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62911788
2-N-(1-piperidin-3-ylethyl)benzene-1,2-diamine
CID 22184580
2-hydroxy-3-methyl-N-(1-piperidin-3-ylethyl)benzamide
CID 43523069
1,3-dimethyl-5-(1-piperidin-3-ylethylamino)pyrazole-4-carbonitrile
CID 63758031
2-chloro-N-(1-cyclopentylethyl)-6-methylaniline
CID 66252662
4,6-dimethyl-N-(1-piperidin-3-ylethyl)pyrimidin-2-amine
CID 62044870
2-iodo-3-methyl-N-(1-piperidin-3-ylethyl)benzamide
CID 103806068

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile (CID 107111358) is 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile is Cc1cccc(C#N)c1NC(C)C1CCCNC1.
What is the InChIKey of 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile?
The InChIKey is SMLLOJNGXNYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-5-3-6-13(9-16)15(11)18-12(2)14-7-4-8-17-10-14/h3,5-6,12,14,17-18H,4,7-8,10H2,1-2H3.
What are the key properties of 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile?
3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-piperidin-3-ylethylamino)benzonitrile is sourced from PubChem (CID 107111358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).